4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid

C24H15Cl3O3 — CID 59590480

IUPAC4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
InChIInChI=1S/C24H15Cl3O3/c25-21-8-9-22(26)23(27)20(21)13-30-17-6-7-18-15(11-17)10-16(24(28)29)12-19(18)14-4-2-1-3-5-14/h1-12H,13H2,(H,28,29)
InChIKeyXIONEQPHGCQMEU-UHFFFAOYSA-N
MW457.74 g/mol
LogP7.74
Rot. Bonds5

About 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid

4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid (PubChem CID 59590480) has the molecular formula C24H15Cl3O3 and a molecular weight of 457.74 g/mol. Its IUPAC name is 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid
PubChem CID59590480
Molecular FormulaC24H15Cl3O3
Molecular Weight457.74 g/mol
Exact Mass456.01
IUPAC Name4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
InChIInChI=1S/C24H15Cl3O3/c25-21-8-9-22(26)23(27)20(21)13-30-17-6-7-18-15(11-17)10-16(24(28)29)12-19(18)14-4-2-1-3-5-14/h1-12H,13H2,(H,28,29)
InChIKeyXIONEQPHGCQMEU-UHFFFAOYSA-N
XLogP7.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid (CID 59590480) is 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1.
What is the InChIKey of 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid?
The InChIKey is XIONEQPHGCQMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3O3/c25-21-8-9-22(26)23(27)20(21)13-30-17-6-7-18-15(11-17)10-16(24(28)29)12-19(18)14-4-2-1-3-5-14/h1-12H,13H2,(H,28,29).
What are the key properties of 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid?
4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid has a molecular weight of 457.74 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[(2,3,6-trichlorophenyl)methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).